Information card for entry 2017929

Structure parameters

• Chemical name: 3-[(<i>E</i>)-1,3-dimethyl-4,5,6,7-tetrahydro-2-benzofuran-4-ylidene]-4- isopropylidenetetrahydrofuran-2,5-dione
• Formula: C17 H18 O4
• Calculated formula: C17 H18 O4
• SMILES: O=C1OC(=O)C(/C1=C1/CCCc2c1c(oc2C)C)=C(C)C
• Title of publication: Rotationally-hindered furyl fulgides
• Authors of publication: Strübe, Frank; Mattay, Jochen; Neumann, Beate; Stammler, Hans-Georg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o33 - o36
• a: 8.7142 ± 0.0002 Å
• b: 12.0207 ± 0.0003 Å
• c: 13.9102 ± 0.0004 Å
• α: 90°
• β: 100.974 ± 0.0018°
• γ: 90°
• Cell volume: 1430.46 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes